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PUBCHEM-ZINC02953878

 MMsINC code: MMs02966056
Type: Ionized
Formula: C10H13O4S-
SMILES:   S(=O)(=O)([O-])c1ccc(OCCC)cc1C
InChI:   InChI=1/C10H14O4S/c1-3-6-14-9-4-5-10(8(2)7-9)15(11,12)13/h4-5,7H,3,6H2,1-2H3,(H,11,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.276 g/mol  logS: -2.2463  SlogP: 1.68792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02903  Sterimol/B1: 2.9772  Sterimol/B2: 3.10863  Sterimol/B3: 4.26651
  Sterimol/B4: 4.51393  Sterimol/L: 14.0358 
 
 Surface and Volume Properties
  Accessible surface: 436.706  Positive charged surface: 230.825  Negative charged surface: 205.881  Volume: 204.375
  Hydrophobic surface: 306.926  Hydrophilic surface: 129.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02966055
PUBCHEM-ZINC02953878